1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C22H27N3O4 — CID 45028872

IUPAC1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(C2CC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C22H27N3O4/c1-14(26)25-19(16-11-20(27-4)22(29-6)21(12-16)28-5)13-18(23-25)15-7-9-17(10-8-15)24(2)3/h7-12,19H,13H2,1-6H3
InChIKeyAXJHFRFVPWAUQX-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.48
Rot. Bonds6

About 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 45028872) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID45028872
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(C2CC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C22H27N3O4/c1-14(26)25-19(16-11-20(27-4)22(29-6)21(12-16)28-5)13-18(23-25)15-7-9-17(10-8-15)24(2)3/h7-12,19H,13H2,1-6H3
InChIKeyAXJHFRFVPWAUQX-UHFFFAOYSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 45028872) is 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cc(C2CC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC.
What is the InChIKey of 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AXJHFRFVPWAUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14(26)25-19(16-11-20(27-4)22(29-6)21(12-16)28-5)13-18(23-25)15-7-9-17(10-8-15)24(2)3/h7-12,19H,13H2,1-6H3.
What are the key properties of 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(dimethylamino)phenyl]-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 45028872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).